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	hartrees
Energy at 0K	-271.703949
Energy at 298.15K	-271.716000
Nuclear repulsion energy	255.314091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3721	25.70
2	A	3129	3004	71.12
3	A	3116	2992	16.56
4	A	3102	2978	8.60
5	A	3098	2974	44.31
6	A	3076	2953	37.54
7	A	3065	2942	28.87
8	A	3054	2932	24.62
9	A	3047	2925	31.38
10	A	2973	2854	51.59
11	A	1516	1455	3.85
12	A	1490	1431	6.84
13	A	1486	1427	3.08
14	A	1478	1419	1.56
15	A	1429	1372	2.68
16	A	1375	1320	32.88
17	A	1335	1282	0.07
18	A	1324	1271	4.78
19	A	1314	1261	8.93
20	A	1294	1242	7.67
21	A	1271	1221	11.39
22	A	1263	1213	9.40
23	A	1206	1158	24.55
24	A	1200	1152	0.38
25	A	1187	1139	1.61
26	A	1123	1079	60.52
27	A	1088	1045	35.44
28	A	1061	1018	5.57
29	A	986	946	0.64
30	A	972	934	10.22
31	A	954	916	2.95
32	A	908	871	0.16
33	A	894	859	0.02
34	A	818	785	1.50
35	A	765	735	1.46
36	A	608	584	0.66
37	A	537	516	6.31
38	A	459	441	7.06
39	A	358	343	17.85
40	A	288	277	106.48
41	A	182	175	0.91
42	A	39	37	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	2.190	-1.293	-0.520
H2	1.682	-1.057	1.141
C3	1.457	-0.785	0.107
H4	1.993	1.037	-0.981
H5	2.049	1.218	0.756
C6	1.491	0.752	-0.056
H7	-0.304	1.454	-1.088
H8	-0.177	2.074	0.552
C9	0.019	1.204	-0.075
H10	-0.270	-2.149	0.177
H11	-0.146	-1.189	-1.305
C12	0.020	-1.175	-0.223
H13	-0.780	-0.092	1.453
C14	-0.784	-0.015	0.355
H15	-2.596	-0.671	0.173
O16	-2.108	0.098	-0.125

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7530	1.0902	2.3841	2.8211	2.2102	3.7534	4.2529	3.3384	2.6962	2.4659	2.1934	3.7627	3.3529	4.8759	4.5343
H2	1.7530		1.0932	2.9981	2.3368	2.1775	3.9012	3.6886	3.0587	2.4363	3.0563	2.1537	2.6633	2.7903	4.4035	4.1595
C3	1.0902	1.0932		2.1892	2.1878	1.5455	3.0887	3.3225	2.4606	2.2021	2.1733	1.5251	2.7014	2.3822	4.0552	3.6795
H4	2.3841	2.9981	2.1892		1.7481	1.0907	2.3372	2.8520	2.1785	4.0769	3.1043	3.0602	3.8594	3.2569	5.0316	4.2935
H5	2.8211	2.3368	2.1878	1.7481		1.0907	2.9992	2.3934	2.1934	4.1302	3.8551	3.2873	3.1951	3.1162	5.0488	4.3947
C6	2.2102	2.1775	1.5455	1.0907	1.0907		2.1865	2.2136	1.5399	3.4020	2.8292	2.4300	2.8548	2.4360	4.3342	3.6585
H7	3.7534	3.9012	3.0887	2.3372	2.9992	2.1865		1.7578	1.0927	3.8190	2.6565	2.7864	3.0122	2.1146	3.3707	2.4534
H8	4.2529	3.6886	3.3225	2.8520	2.3934	2.2136	1.7578		1.0899	4.2411	3.7543	3.3458	2.4223	2.1847	3.6786	2.8446
C9	3.3384	3.0587	2.4606	2.1785	2.1934	1.5399	1.0927	1.0899		3.3753	2.6957	2.3835	2.1570	1.5221	3.2279	2.3981
H10	2.6962	2.4363	2.2021	4.0769	4.1302	3.4020	3.8190	4.2411	3.3753		1.7699	1.0925	2.4745	2.2023	2.7563	2.9187
H11	2.4659	3.0563	2.1733	3.1043	3.8551	2.8292	2.6565	3.7543	2.6957	1.7699		1.0944	3.0351	2.1306	2.9085	2.6263
C12	2.1934	2.1537	1.5251	3.0602	3.2873	2.4300	2.7864	3.3458	2.3835	1.0925	1.0944		2.1500	1.5247	2.6935	2.4812
H13	3.7627	2.6633	2.7014	3.8594	3.1951	2.8548	3.0122	2.4223	2.1570	2.4745	3.0351	2.1500		1.1008	2.2957	2.0709
C14	3.3529	2.7903	2.3822	3.2569	3.1162	2.4360	2.1146	2.1847	1.5221	2.2023	2.1306	1.5247	1.1008		1.9357	1.4126
H15	4.8759	4.4035	4.0552	5.0316	5.0488	4.3342	3.3707	3.6786	3.2279	2.7563	2.9085	2.6935	2.2957	1.9357		0.9587
O16	4.5343	4.1595	3.6795	4.2935	4.3947	3.6585	2.4534	2.8446	2.3981	2.9187	2.6263	2.4812	2.0709	1.4126	0.9587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.815	H1	C3	C6	112.833
H1	C3	C12	112.948	H2	C3	C6	110.041
H2	C3	C12	109.585	C3	C6	H4	111.113
C3	C6	H5	111.001	C3	C6	C9	105.781
C3	C12	H10	113.523	C3	C12	H11	111.062
C3	C12	C14	102.726	H4	C6	H5	106.519
H4	C6	C9	110.660	H5	C6	C9	111.849
C6	C3	C12	104.626	C6	C9	H7	111.174
C6	C9	H8	113.551	C6	C9	C14	105.415
H7	C9	H8	107.295	H7	C9	C14	106.783
H8	C9	C14	112.472	C9	C14	C12	102.944
C9	C14	H13	109.600	C9	C14	O16	109.537
H10	C12	H11	108.060	H10	C12	C14	113.570
H11	C12	C14	107.743	C12	C14	H13	108.877
C12	C14	O16	115.229	H13	C14	O16	110.345
C14	O16	H15	107.897

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.132
2	H	0.132
3	C	-0.270
4	H	0.135
5	H	0.131
6	C	-0.252
7	H	0.145
8	H	0.132
9	C	-0.245
10	H	0.120
11	H	0.137
12	C	-0.258
13	H	0.118
14	C	-0.002
15	H	0.238
16	O	-0.393

	x	y	z	Total
	0.515	-1.196	0.799	1.528
CHELPG
AIM
ESP

	x	y	z
x	9.206	0.195	0.018
y	0.195	8.779	-0.077
z	0.018	-0.077	7.729

<r²>	164.564
(<r²>)^1/2	12.828

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)